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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Trypsin | ||
| Ligand | BDBM50063581 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_1463487 (CHEMBL3399897) | ||
| Ki | 23±n/a nM | ||
| Citation |  Pinto, DJ; Smallheer, JM; Corte, JR; Austin, EJ; Wang, C; Fang, T; Smith, LM; Rossi, KA; Rendina, AR; Bozarth, JM; Zhang, G; Wei, A; Ramamurthy, V; Sheriff, S; Myers, JE; Morin, PE; Luettgen, JM; Seiffert, DA; Quan, ML; Wexler, RR Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties. Bioorg Med Chem Lett25:1635-42 (2015) [PubMed] Article | ||
| More Info.: | Get all data from this article, Assay Method | ||
| Trypsin | |||
| Name: | Trypsin | ||
| Synonyms: | Serine protease 1/Trypsin-2/Trypsin-3 | ||
| Type: | n/a | ||
| Mol. Mass.: | n/a | ||
| Description: | ASSAY_ID of ChEMBL is 2155713 | ||
| Components: | This complex has 3 components. | ||
| Component 1 | |||
| Name: | Serine protease 1 | ||
| Synonyms: | Alpha-trypsin chain 1 | Alpha-trypsin chain 2 | Beta-trypsin | Cationic trypsinogen | PRSS1 | Serine protease 1 | TRP1 | TRY1 | TRY1_HUMAN | TRYP1 | Thrombin & trypsin | Trypsin | Trypsin I | Trypsin-1 | ||
| Type: | Enzyme | ||
| Mol. Mass.: | 26557.80 | ||
| Organism: | Homo sapiens (Human) | ||
| Description: | P07477 | ||
| Residue: | 247 | ||
| Sequence: |
| ||
| Component 2 | |||
| Name: | Trypsin-2 | ||
| Synonyms: | Anionic trypsinogen | PRSS2 | Serine protease 2 | TRY2 | TRY2_HUMAN | TRYP2 | Thrombin & trypsin | Trypsin | Trypsin II | Trypsin-2 | ||
| Type: | PROTEIN | ||
| Mol. Mass.: | 26479.43 | ||
| Organism: | Homo sapiens (Human) | ||
| Description: | ChEMBL_41517 | ||
| Residue: | 247 | ||
| Sequence: |
| ||
| Component 3 | |||
| Name: | Trypsin-3 | ||
| Synonyms: | Brain trypsinogen | Mesotrypsinogen | PRSS3 | PRSS4 | Serine protease 3 | Serine protease 4 | TRY3 | TRY3_HUMAN | TRY4 | Thrombin & trypsin | Trypsin | Trypsin III | Trypsin IV | Trypsin-3 | ||
| Type: | PROTEIN | ||
| Mol. Mass.: | 32532.52 | ||
| Organism: | Homo sapiens (Human) | ||
| Description: | ChEMBL_216043 | ||
| Residue: | 304 | ||
| Sequence: |
| ||
| BDBM50063581 | |||
| n/a | |||
| Name | BDBM50063581 | ||
| Synonyms: | CHEMBL3398612 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C26H30ClN7O | ||
| Mol. Mass. | 492.016 | ||
| SMILES | NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:5.8,wD:2.1,11.11,(25.62,-40.59,;26.39,-39.26,;27.93,-39.26,;28.7,-40.59,;30.24,-40.59,;31.01,-39.26,;30.24,-37.93,;28.7,-37.93,;32.55,-39.26,;33.32,-40.59,;33.32,-37.93,;34.86,-37.93,;35.63,-39.26,;37.17,-39.26,;37.94,-37.93,;39.48,-37.93,;40.25,-39.26,;39.48,-40.59,;37.94,-40.59,;35.63,-36.59,;35.01,-35.19,;36.14,-34.15,;37.48,-34.93,;38.89,-34.3,;37.16,-36.43,;35.98,-32.62,;37.23,-31.72,;37.07,-30.19,;35.66,-29.56,;35.19,-28.09,;36.09,-26.85,;33.65,-28.09,;33.17,-29.56,;34.42,-30.47,;34.58,-32,)| | ||
| Structure | 
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